CAS RN: 16566-88-4
Methyl acetoxyangolensate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251206 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS16566-88-4
- Purity/Analytical Methods: >99.0%
16566-88-4 / methyl (2S)-2-acetyloxy-2-[(1S,3S,7R,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
Basic Information
CAS
16566-88-4
Multi CAS
No
Molecular Formula
C29H36O9
Molecular Weight
528.600000
Exact Mass
528.235933
SMILES
CC(=O)O[C@@H]([C@@H]1[C@]2([C@H]3CC[C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O[C@H]2CC(=O)C1(C)C)C5=COC=C5)C)C)C(=O)OC
InChI
InChI=1S/C29H36O9/c1-15-18-8-10-27(5)24(17-9-11-35-14-17)37-21(32)13-29(15,27)38-20-12-19(31)26(3,4)23(28(18,20)6)22(25(33)34-7)36-16(2)30/h9,11,14,18,20,22-24H,1,8,10,12-13H2,2-7H3/t18-,20-,22-,23-,24-,27-,28-,29-/m0/s1
InChIKey
QSQFOIMEVMOMIJ-VECKENKCSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
5
Fraction Csp3
0.66
Rotatable bonds
4
H-bond acceptors
9
Molar refractivity
132.3
TPSA
118.34
LogP / Solubility
WLOGP
4.1
MLOGP
3.65
XLogP3
2.8
Consensus LogP
3.52
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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